acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)

C52H48N8O8S4 — CID 163330596

About acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)

acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile) (PubChem CID 163330596) has the molecular formula C52H48N8O8S4 and a molecular weight of 1041.27 g/mol. Its IUPAC name is acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile).

Molecular Properties

• Compound Name: acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)
• PubChem CID: 163330596
• Molecular Formula: C52H48N8O8S4
• Molecular Weight: 1041.27 g/mol
• Exact Mass: 1040.25
• IUPAC Name: acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)
• SMILES: CC(=O)O.N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1.N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/2C25H22N4O3S2.C2H4O2/c2*26-15-20-24(28-10-8-18(9-11-28)13-17-5-2-1-3-6-17)32-22(27-20)14-21-23(30)29(25(33)34-21)16-19-7-4-12-31-19;1-2(3)4/h2*1-7,12,14,18H,8-11,13,16H2;1H3,(H,3,4)/b2*21-14+
• InChIKey: GLZSISSKUHYYKD-WSZUGLNLSA-N
• XLogP: 10.09
• TPSA: 210.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.27
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)?

The IUPAC name of acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile) (CID 163330596) is acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile).

What is the SMILES notation for acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)?

The canonical SMILES for acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile) is CC(=O)O.N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1.N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)?

The InChIKey is GLZSISSKUHYYKD-WSZUGLNLSA-N. The full InChI is InChI=1S/2C25H22N4O3S2.C2H4O2/c2*26-15-20-24(28-10-8-18(9-11-28)13-17-5-2-1-3-6-17)32-22(27-20)14-21-23(30)29(25(33)34-21)16-19-7-4-12-31-19;1-2(3)4/h2*1-7,12,14,18H,8-11,13,16H2;1H3,(H,3,4)/b2*21-14+;.

What are the key properties of acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)?

acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile) has a molecular weight of 1041.27 g/mol, XLogP of 10.09, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile) is sourced from PubChem (CID 163330596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).